129 lines
7.3 KiB
Gnuplot
129 lines
7.3 KiB
Gnuplot
#!/bin/gnuplot
|
|
|
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
|
#set output 'plot_pes.png'
|
|
set terminal postscript eps size 7.3,7.3 enhanced color \
|
|
font 'Helvetica,22' linewidth 2
|
|
set output 'plot_pes_HF.eps'
|
|
set encoding iso_8859_1
|
|
|
|
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
|
|
|
if (!exists("MP_LEFT")) MP_LEFT = 0.12
|
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
|
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
|
if (!exists("MP_xGAP")) MP_xGAP = 0.03
|
|
if (!exists("MP_yGAP")) MP_yGAP = 0.06
|
|
|
|
set multiplot layout 2,3 rowsfirst \
|
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
|
|
|
set style line 1 dt 1 lw 2 linecolor rgb "gray60"
|
|
set style line 2 dt 1 lw 2 linecolor rgb "black"
|
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red"
|
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
|
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
|
|
set style line 6 dt 1 lw 2 linecolor rgb "orange"
|
|
set style line 7 dt 2 lw 2 linecolor rgb "orange"
|
|
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue"
|
|
|
|
#set label 1 'Distance (a_{0})' at screen 0.46,0.03 tc ls 2 #font 'Verdana,20'
|
|
#set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
|
|
|
|
set format y "%.1f"
|
|
set xrange[0.5:6.0]
|
|
set yrange[-100.40:-99.80]
|
|
set ytics 0.1
|
|
set ylabel 'Energy (Hartree)'
|
|
|
|
plot '../HF_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
|
|
'../HF_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
|
|
'../HF_cc-pvdz/pes_CISDT.dat' w l ls 3 notitle, \
|
|
'../HF_cc-pvdz/pes_s0.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvdz/pes_s2.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvdz/pes_s4.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvdz/pes_CIo1.5.dat' w l ls 5 notitle, \
|
|
'../HF_cc-pvdz/pes_CIo2.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvdz/pes_CIo2.5.dat' w l ls 5 notitle, \
|
|
'../HF_cc-pvdz/pes_CIo3.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvdz/pes_fci.dat' w l ls 2 notitle
|
|
unset ylabel
|
|
set format y ""
|
|
|
|
plot '../HF_cc-pvtz/pes_rhf.dat' w l ls 1 notitle, \
|
|
'../HF_cc-pvtz/pes_CISD.dat' w l ls 3 notitle, \
|
|
'../HF_cc-pvtz/pes_CISDT.dat' w l ls 3 notitle, \
|
|
'../HF_cc-pvtz/pes_s0.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvtz/pes_s2.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvtz/pes_s4.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvtz/pes_CIo1.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvtz/pes_CIo1.5.dat' w l ls 5 notitle, \
|
|
'../HF_cc-pvtz/pes_CIo2.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvtz/pes_CIo2.5.dat' w l ls 5 notitle, \
|
|
'../HF_cc-pvtz/pes_CIo3.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvtz/pes_fci.dat' w l ls 2 notitle
|
|
|
|
plot '../HF_cc-pvqz/pes_rhf.dat' w l ls 1 notitle, \
|
|
'../HF_cc-pvqz/pes_CISD.dat' w l ls 3 notitle, \
|
|
'../HF_cc-pvqz/pes_CISDT.dat' w l ls 3 notitle, \
|
|
'../HF_cc-pvqz/pes_s0.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvqz/pes_s2.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvqz/pes_s4.dat' w l ls 8 notitle, \
|
|
'../HF_cc-pvqz/pes_CIo1.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvqz/pes_CIo1.5.dat' w l ls 5 notitle, \
|
|
'../HF_cc-pvqz/pes_CIo2.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvqz/pes_CIo2.5.dat' w l ls 5 notitle, \
|
|
'../HF_cc-pvqz/pes_CIo3.dat' w l ls 4 notitle, \
|
|
'../HF_cc-pvqz/pes_fci.dat' w l ls 2 notitle
|
|
|
|
set xrange[0.5:6.0]
|
|
set yrange[0.0:0.35]
|
|
set format y "%.2f"
|
|
set ylabel 'Energy error (Hartree)'
|
|
|
|
plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
|
|
unset ylabel
|
|
set format y ""
|
|
|
|
set xlabel "Distance ({\305})"
|
|
plot '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
|
|
unset xlabel
|
|
|
|
plot '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
|
|
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
|
|
|